5-cyclopropyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-phenyl-1H-pyrazole

C20H24BFN2O2 — CID 171111610

IUPAC5-cyclopropyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-phenyl-1H-pyrazole
SMILESCC1(C)OB(C(F)=Cc2c(-c3ccccc3)n[nH]c2C2CC2)OC1(C)C
InChIInChI=1S/C20H24BFN2O2/c1-19(2)20(3,4)26-21(25-19)16(22)12-15-17(13-8-6-5-7-9-13)23-24-18(15)14-10-11-14/h5-9,12,14H,10-11H2,1-4H3,(H,23,24)
InChIKeyYGAQRSATBAODLL-UHFFFAOYSA-N
MW354.23 g/mol
LogP4.90
Rot. Bonds4

About 5-cyclopropyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-phenyl-1H-pyrazole

5-cyclopropyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-phenyl-1H-pyrazole (PubChem CID 171111610) has the molecular formula C20H24BFN2O2 and a molecular weight of 354.23 g/mol. Its IUPAC name is 5-cyclopropyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-phenyl-1H-pyrazole.

Molecular Properties

Compound Name5-cyclopropyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-phenyl-1H-pyrazole
PubChem CID171111610
Molecular FormulaC20H24BFN2O2
Molecular Weight354.23 g/mol
Exact Mass354.19
IUPAC Name5-cyclopropyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-phenyl-1H-pyrazole
SMILESCC1(C)OB(C(F)=Cc2c(-c3ccccc3)n[nH]c2C2CC2)OC1(C)C
InChIInChI=1S/C20H24BFN2O2/c1-19(2)20(3,4)26-21(25-19)16(22)12-15-17(13-8-6-5-7-9-13)23-24-18(15)14-10-11-14/h5-9,12,14H,10-11H2,1-4H3,(H,23,24)
InChIKeyYGAQRSATBAODLL-UHFFFAOYSA-N
XLogP4.90
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-phenyl-1H-pyrazole?
The IUPAC name of 5-cyclopropyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-phenyl-1H-pyrazole (CID 171111610) is 5-cyclopropyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-phenyl-1H-pyrazole.
What is the SMILES notation for 5-cyclopropyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-phenyl-1H-pyrazole?
The canonical SMILES for 5-cyclopropyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-phenyl-1H-pyrazole is CC1(C)OB(C(F)=Cc2c(-c3ccccc3)n[nH]c2C2CC2)OC1(C)C.
What is the InChIKey of 5-cyclopropyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-phenyl-1H-pyrazole?
The InChIKey is YGAQRSATBAODLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BFN2O2/c1-19(2)20(3,4)26-21(25-19)16(22)12-15-17(13-8-6-5-7-9-13)23-24-18(15)14-10-11-14/h5-9,12,14H,10-11H2,1-4H3,(H,23,24).
What are the key properties of 5-cyclopropyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-phenyl-1H-pyrazole?
5-cyclopropyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-phenyl-1H-pyrazole has a molecular weight of 354.23 g/mol, XLogP of 4.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-3-phenyl-1H-pyrazole is sourced from PubChem (CID 171111610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).